From owner-chemistry@ccl.net Fri Apr 2 08:47:00 2010 From: "Jen-Hao Cheng chengjenhao=gmail.com" To: CCL Subject: CCL:G: ONIOM External script works for G03 but fails G09 Message-Id: <-41573-100402013321-15286-ylS4OCx1pC8Po79X9csxag*server.ccl.net> X-Original-From: "Jen-Hao Cheng" Date: Fri, 2 Apr 2010 01:33:20 -0400 Sent to CCL by: "Jen-Hao Cheng" [chengjenhao a gmail.com] Dear Forum, I would like to run MSINDO on the lower layer on Gaussian's ONIOM. I'm using an external script. The script works fine for G03, but the same script fails for G09. It died soon after ONIOM reads in EOU file. Judging from the "Recovered Energy" and other values, ONIOM had successfully retrieved the correct MSINDO output. I got the error message below: Berny optimization. Internal Forces: Max 0.060779157 RMS 0.011757472 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) MOMM, but no IMMCRS Error termination via Lnk1e in /pkg/x86_64/chem/g09/g09a02-ifc11.1v/g09/l103.exe at Fri Mar 26 17:18:25 2010. What does IMMCRS mean? I have also checked the External keyword for both G03 and G09, and there does not seem to be a difference. Is there anything else I should be aware of when running external scripts that originally worked for G03? Thank you very much! Jen-Hao Cheng From owner-chemistry@ccl.net Fri Apr 2 09:22:00 2010 From: "Alexey Odinokov ale.odinokov/a\gmail.com" To: CCL Subject: CCL: Force Field parameters for Zinc and Chlorine Message-Id: <-41574-100402053103-23816-TnZ4JD7oCCQaichyG6JrOA(~)server.ccl.net> X-Original-From: Alexey Odinokov Content-Type: multipart/alternative; boundary=00148531a92f00248804833ccb95 Date: Fri, 2 Apr 2010 12:30:33 +0400 MIME-Version: 1.0 Sent to CCL by: Alexey Odinokov [ale.odinokov^^^gmail.com] --00148531a92f00248804833ccb95 Content-Type: text/plain; charset=ISO-8859-1 For Cl you can use OPLS parameters. The force-field database from GROMACS package (for example) include description of chlorobenzene molecule. 2010/4/2 Radoslaw Kaminski rkaminski.rk**gmail.com > Hi All, > > Does anybody have an idea where I can found force field parameters for Zn > and Cl atoms? In my case the Zn atom is 4-coordinated to two N atoms and two > S atoms. The Cl atoms is bound to aromatic phenyl ring. I was trying to use > SYBYL/TRIPOS 5.2 or AMBER (as implemented in ADF) but such atoms types are > not included there. > > Thanks for any help in advance. > > All the best, > > Radek > --00148531a92f00248804833ccb95 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable For Cl you can use OPLS parameters. The force-field database from GROMACS p= ackage (for example) include description of chlorobenzene molecule. =A0
=
2010/4/2 Radoslaw Kaminski rkaminski.rk**gmail.com <owner-chemistry+/-ccl.net>
Hi All,

Does anybody have an idea wh= ere I can found force field parameters for Zn and Cl atoms? In my case the = Zn atom is 4-coordinated to two N atoms and two S atoms. The Cl atoms is bo= und to aromatic phenyl ring. I was trying to use SYBYL/TRIPOS 5.2 or AMBER = (as implemented in ADF) but such atoms types are not included there.

Thanks for any help in advance.

All the best,

Radek

--00148531a92f00248804833ccb95-- From owner-chemistry@ccl.net Fri Apr 2 10:02:01 2010 From: "Amir Taghavi amir_taghavi14()yahoo.com" To: CCL Subject: CCL: Tinker .prm (force field parameters) file specs Message-Id: <-41575-100402070553-28522-NwXtTS/cWcuCtGjinEy0/g{=}server.ccl.net> X-Original-From: Amir Taghavi Content-Type: multipart/alternative; boundary="0-45117475-1270204749=:9911" Date: Fri, 2 Apr 2010 03:39:09 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Amir Taghavi [amir_taghavi14[#]yahoo.com] --0-45117475-1270204749=:9911 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear friend,I didn't understand well your question, but I guess you have a = problem on building the input files.You have to create the connections of a= toms with a secondary program like the Hyperchem , then you can build your = input files as .xyz Cartesian coordinates or Z matrix files.=A0 If you need more help or extended details please e-mail me.=A0Regards,Amir --- On Mon, 3/29/10, V=EDctor victor.gil.sepulveda-#-gmail.com wrote: > From: V=EDctor victor.gil.sepulveda-#-gmail.com Subject: CCL: Tinker .prm (force field parameters) file specs To: "Taghavi, Amir " Date: Monday, March 29, 2010, 4:52 PM Sent to CCL by: =3D?ISO-8859-1?B?Vu1jdG9y?=3D [victor.gil.sepulveda,+,gmail= .com] Dear all, We are trying to use the tinker .prm force field parameter files for our minimization software as a standard. The file format seems to be very straightforward , however we don't want to do wrong assumptions. After googling I haven't found the specs anywhere, anyone knows where can I find them? (with specs I mean, type of the atom from char1 to char 6, identifier > from char 8 to 10 and so on...) Thanks to all!! Victor --=20 V=EDctor Gil Sep=FAlveda E. Informatica - FIB - UPC -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=0A=0A=0A --0-45117475-1270204749=:9911 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear friend,

I didn't understand wel= l your question, but I guess you have a problem on building the input files= .You have to create the connections of atoms with a secondary program like = the Hyperchem , then you can build your input files as .xyz Cartesian coord= inates or Z matrix files.=A0

If you need more help or extended de= tails please e-mail me.=A0

Regards,

Amir


--- On Mon, = 3/29/10, V=EDctor victor.gil.sepulveda-#-gmail.com <owner-chemistry(a)c= cl.net> wrote:

From: V=EDctor vi= ctor.gil.sepulveda-#-gmail.com <owner-chemistry(a)ccl.net>
Subject: = CCL: Tinker .prm (force field parameters) file specs
To: "Taghavi, Amir = " <amir_taghavi14(a)yahoo.com>
Date: Monday, March 29, 2010,= 4:52 PM


Sent to CCL by: =3D?ISO-8859-1?B?Vu= 1jdG9y?=3D [victor.gil.sepulveda,+,gmail.com]
Dear all,

We are tr= ying to use the tinker .prm force field parameter files for
our minimiza= tion software as a standard. The file format seems to be
very straightfo= rward , however we don't want to do wrong assumptions.

After googlin= g I haven't found the specs anywhere, anyone knows where
can I find them= ?

(with specs I mean, type of the atom from char1 to char 6, identif= ier
> from char 8 to 10 and so on...)

Thanks to all!!

V= ictor



--

V=EDctor Gil Sep=FAlveda
E. Informatica = - FIB - UPC



-=3D This is automatically added to each message= by the mailing script =3D-
To recover the email address of the author o= f the message, please change
the strange characters on the top line to t= he (a) sign. You can also
E-mail to subscribers: CHEMISTRY(a)ccl.net or us= e:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST(a)c= cl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl= _message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.ne= t/chemistry/sub_unsub.shtml

Before posting, check wait time at: = http://www.ccl.net
=
Job: http://www.c= cl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/<= BR>
Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
= =A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/c= hemistry/aboutccl/instructions/



=0A=0A=0A=0A --0-45117475-1270204749=:9911-- From owner-chemistry@ccl.net Fri Apr 2 10:36:01 2010 From: "Amir Taghavi amir_taghavi14\a/yahoo.com" To: CCL Subject: CCL: Force Field parameters for Zinc and Chlorine Message-Id: <-41576-100402072836-14254-LSgHu5CSEGxjSRrQl5kqzA{}server.ccl.net> X-Original-From: Amir Taghavi Content-Type: multipart/alternative; boundary="0-265291610-1270204362=:31617" Date: Fri, 2 Apr 2010 03:32:42 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Amir Taghavi [amir_taghavi14#%#yahoo.com] --0-265291610-1270204362=:31617 Content-Type: text/plain; charset=us-ascii Dear friend,you have to search the papers which regarding these specific structures or any similarity to them. In fact you have to seek that if any force field parameters have been developed for your aforementioned atoms or not? You have to pay attention to their functional forms that with what force field they match. Hope this is helpful.Regards,Amir --- On Thu, 4/1/10, Radoslaw Kaminski rkaminski.rk**gmail.com wrote: > From: Radoslaw Kaminski rkaminski.rk**gmail.com Subject: CCL: Force Field parameters for Zinc and Chlorine To: "Taghavi, Amir " Date: Thursday, April 1, 2010, 8:17 PM Hi All, Does anybody have an idea where I can found force field parameters for Zn and Cl atoms? In my case the Zn atom is 4-coordinated to two N atoms and two S atoms. The Cl atoms is bound to aromatic phenyl ring. I was trying to use SYBYL/TRIPOS 5.2 or AMBER (as implemented in ADF) but such atoms types are not included there. Thanks for any help in advance. All the best, Radek --0-265291610-1270204362=:31617 Content-Type: text/html; charset=us-ascii

Dear friend,

you have to search the papers which regarding these specific structures or any similarity to them. In fact you have to seek that if any force field parameters have been developed for your aforementioned atoms or not? You have to pay attention to their functional forms that with what force field they match.

Hope this is helpful.

Regards,

Amir


--- On Thu, 4/1/10, Radoslaw Kaminski rkaminski.rk**gmail.com <owner-chemistry[#]ccl.net> wrote:

From: Radoslaw Kaminski rkaminski.rk**gmail.com <owner-chemistry[#]ccl.net>
Subject: CCL: Force Field parameters for Zinc and Chlorine
To: "Taghavi, Amir " <amir_taghavi14[#]yahoo.com>
Date: Thursday, April 1, 2010, 8:17 PM

Hi All,

Does anybody have an idea where I can found force field parameters for Zn and Cl atoms? In my case the Zn atom is 4-coordinated to two N atoms and two S atoms. The Cl atoms is bound to aromatic phenyl ring. I was trying to use SYBYL/TRIPOS 5.2 or AMBER (as implemented in ADF) but such atoms types are not included there.

Thanks for any help in advance.

All the best,

Radek

--0-265291610-1270204362=:31617-- From owner-chemistry@ccl.net Fri Apr 2 11:12:00 2010 From: "Roy Green powergreen---gmail.com" To: CCL Subject: CCL:G: CASSCF problem Message-Id: <-41577-100402095239-19048-dHmwRYXgpnJ+DR9Nhz6A6A _ server.ccl.net> X-Original-From: Roy Green Content-Type: multipart/alternative; boundary=00163630f94d3ae92e048340e0af Date: Fri, 2 Apr 2010 09:22:49 -0400 MIME-Version: 1.0 Sent to CCL by: Roy Green [powergreen : gmail.com] --00163630f94d3ae92e048340e0af Content-Type: text/plain; charset=ISO-8859-1 Dear All, Can you any advice on my CASSCF calculations using gaussian03? By using the keword "SCF=Tight",I noticed a sudden energy change when the SCF process is getting converged. However,there was such problem without tight convergence. However, the energy with tight convergence is significantly lower than the energy with normal convergence. So, I am not sure whether the converged MCSCF orbitals in the active space are still the same set of orbitals as I specified in the input. Do you have any idea how to check if the active space has changed during the MCSCF process? I will very appreciated with you advices and comments. Best regard Roy --00163630f94d3ae92e048340e0af Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,

Can you any advice on my CASSCF calculations using gaussia= n03? By using the keword "SCF=3DTight",I noticed a sudden energy = change when the SCF process is getting converged. However,there was such pr= oblem without tight convergence. However, the energy with tight convergence= is significantly lower than the energy with normal convergence. So, I am = not sure whether the converged MCSCF orbitals in the active=20 space are still the same set of orbitals as I specified in the input. Do yo= u have any idea how to check if the active space has changed during the MCS= CF process? I will very appreciated with you advices and comments.

Best regard

Roy


--00163630f94d3ae92e048340e0af-- From owner-chemistry@ccl.net Fri Apr 2 11:47:01 2010 From: "laura S slaurami=yahoo.com" To: CCL Subject: CCL:G: Force Field parameters for Zinc and Chlorine Message-Id: <-41578-100402055637-10989-Fb6F9LPm7gfPrelA5BzhAA.:.server.ccl.net> X-Original-From: laura S Content-Type: multipart/alternative; boundary="0-1565111705-1270198586=:97439" Date: Fri, 2 Apr 2010 01:56:26 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: laura S [slaurami!A!yahoo.com] --0-1565111705-1270198586=:97439 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Radek,=0A=0Ayou should check the SIBFA polarizable molecular mechanics= procedure "which is formulated and calibrated on the basis of quantum chem= istry QC", or try to use B3LYP/6-31G (d,p) basis set (Gaussian09 programe)[= I used this at the optimization of the Zn(II) complex and then a larger bas= is set - B3LYP/6-311+G(d,p):B3LYP/6-31G(d) - was used in order to get more= accurate energy] or the basis set for S-VWN.=0ASome literature data for ca= lculations oriented towards the coordination systems involving a zinc ion:= =0A1. H. Bahrami, J. Inorg. Biochem., 2006, 100, 1449-1461=0A2. Y.H. Zhang,= Spectrochimica Acta Part A , 2010, 75, 880-890=0A3. D. Das, Inorganica Chi= mica Acta, 2009, 362, 2890-2894=0A4. A.L. Majzoub, Inorganica Chimica Acta,= 2009, 362, 1169-1178=0A5. U. Ryde, Biophys. J., 1999, 77, 2777-2787=0A6. K= . Vanommeslaeghe, Bioorganic and Medicinal Chem., 2005, 13, 6070-6082=0A7. = R.Z. Liao, J. Inorg. Biochem., 2010, 104, 37-46 =0A8. S. Javadian, J. Molec= ular Graphics and Modelling, 2009, 27, 620-627=0A9. G.Y. Lee, Bull. Korean = Chem. Soc., 2006, 27, 419-422=0A10. S.L. Chen, J. Inorg. Biochem., 2009, 10= 3, 274-281.=0A11. Y.M.E. Fung, J. Am. Soc. Mass. Spectrom., 2005, 16, 1523-= 1535.=0A12. D. Riccardi, Biochimica et Biophysica Acta, 2010, 1804, 342-351= .=0A13. K. Guzow, Spectrochimica Acta part A, 2010, 75, 773-781.=0A14. S. F= oley, Vibrational Spectroscopy, 2007, 44, 256-265.=0A15. L.Phoon, J. Molecu= lar Graphics and Modelling, 2005, 24, 94-101.=0A16. N. Calimet, J. Molecula= r Graphics and Modelling, 2006, 24, 404-411.=0A....and so on=0A=0AHope thes= e help=0ABest regards,=0AAmalia=0A=0A =0AAmalia-Laura Seff =0A-------------= -----------------------------------=0APhD student=0ABabes-Bolyai University= =0A=0AFaculty of Chemistry and Chemical Engineering =0AInorganic Chemistry = Department=0AMolecular Modeling Laboratory 101=0A =0AAdress: Arany J=E1nos = Str. no. 11=0A Ro - 400028, Cluj-Napoca=0Atel: 40-264-593833/577= 2 =0A=0Afax: 40-264-590818=0A =0A=0A=0A=0A=0A__________________________= ______=0AFrom: Radoslaw Kaminski rkaminski.rk**gmail.com =0ATo: "Seff, Amalia Laura " =0ASent: Th= u, April 1, 2010 11:17:15 PM=0ASubject: CCL: Force Field parameters for Zin= c and Chlorine=0A=0AHi All,=0A=0ADoes anybody have an idea where I can foun= d force field parameters for Zn and Cl atoms? In my case the Zn atom is 4-c= oordinated to two N atoms and two S atoms. The Cl atoms is bound to aromati= c phenyl ring. I was trying to use SYBYL/TRIPOS 5.2 or AMBER (as implemente= d in ADF) but such atoms types are not included there.=0A=0AThanks for any = help in advance.=0A=0AAll the best,=0A=0ARadek=0A=0A=0A=0A --0-1565111705-1270198586=:97439 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Radek,

you should check the SIBFA polarizable mole= cular mechanics procedure "which is formulated and calibrated on the basis = of quantum chemistry QC", or try to use B3LYP/6-31G (d,p) basis set (Gaussi= an09 programe)[I used this at the optimization of the Zn(II) complex and th= en a larger basis set  - B3LYP/6-311+G(d,p):B3LYP/6-31G(d) - was used = in order to get more accurate energy] or the basis set for S-VWN.
Some l= iterature data for calculations oriented towards the coordination systems i= nvolving a zinc ion:
1. H. Bahrami, J. Inorg. Biochem., 2006, 100, 1449-= 1461
2. Y.H. Zhang, Spectrochimica Acta Part A , 2010, 75, 880-890
3.= D. Das, Inorganica Chimica Acta, 2009, 362, 2890-2894
4. A.L. Majzoub, = Inorganica Chimica Acta, 2009, 362, 1169-1178
5. U. Ryde, Biophys. J., 1999, 77, 2777-2787
6. K. Vanommeslaeghe, Bioorganic and Medicinal = Chem., 2005, 13, 6070-6082
7. R.Z. Liao, J. Inorg. Biochem., 2010, 104, = 37-46
8. S. Javadian, J. Molecular Graphics and Modelling, 2009, 27, 62= 0-627
9. G.Y. Lee, Bull. Korean Chem. Soc., 2006, 27, 419-422
10. S.L= . Chen, J. Inorg. Biochem., 2009, 103, 274-281.
11. Y.M.E. Fung, J. Am. = Soc. Mass. Spectrom., 2005, 16, 1523-1535.
12. D. Riccardi, Biochimica e= t Biophysica Acta, 2010, 1804, 342-351.
13. K. Guzow, Spectrochimica Act= a part A, 2010, 75, 773-781.
14. S. Foley, Vibrational Spectroscopy, 200= 7, 44, 256-265.
15. L.Phoon, J. Molecular Graphics and Modelling, 2005, = 24, 94-101.
16. N. Calimet, J. Molecular Graphics and Modelling, 2006, 2= 4, 404-411.
....and so on

Hope these help
Best regards,
Ama= lia
 
Amalia-Laura Seff
---= ---------------------------------------------
PhD student
Babes-Bolyai U= niversity
Faculty of Chem= istry and Chemical Engineering
Inorganic Chemistry Department
Molecular Modeling Laboratory 101
=  
Adress: Arany J=E1nos Str. no. 11
<= div>            Ro -= 400028, Cluj-Napoca
tel: 40-264-593833/5772  =   
fax: 40-264-590818
&n= bsp;


From: Radoslaw= Kaminski rkaminski.rk**gmail.com <owner-chemistry _ ccl.net>
To: "Seff, Amalia Laura = " <slaurami _ yahoo.com>
Sent:= Thu, April 1, 2010 11:17:15 PM
Subject: CCL: Force Field parameters for Zinc and Chlor= ine

=0AHi All,

Does anybody have an idea where I can f= ound force field parameters for Zn and Cl atoms? In my case the Zn atom is = 4-coordinated to two N atoms and two S atoms. The Cl atoms is bound to arom= atic phenyl ring. I was trying to use SYBYL/TRIPOS 5.2 or AMBER (as impleme= nted in ADF) but such atoms types are not included there.
=0A
Thanks = for any help in advance.

All the best,

Radek
=0A
=0A

=0A=0A=0A=0A --0-1565111705-1270198586=:97439-- From owner-chemistry@ccl.net Fri Apr 2 12:46:00 2010 From: "Jamin Krinsky jamink()berkeley.edu" To: CCL Subject: CCL:G: CASSCF problem Message-Id: <-41579-100402124334-23657-qise0Gz7URuEZlH9YOj19A(~)server.ccl.net> X-Original-From: Jamin Krinsky Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 2 Apr 2010 09:43:05 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink\a/berkeley.edu] Dear Roy, I don't have much experience with CASSCF, but it obtains orbitals from a normal HF calculation so you should get a nicely converged wavefunction and look at the orbitals before doing the CASSCF. Then use guess=read for the next (CASSCF) step. Using orbitals obtained by the SP convergence criteria to pick your active space might result in selection of the wrong active space. Also, I'm pretty sure the SCF step in a CASSCF calculation uses SCF=Tight by default. You definitely need to use SCF=Tight in the HF calculation if you do it first as a separate step, however. If you are not sure if it converged well, try using the QC convergence method once you have a fairly well-converged result. Regards, Jamin On Fri, Apr 2, 2010 at 6:22 AM, Roy Green powergreen---gmail.com wrote: > Dear All, > > Can you any advice on my CASSCF calculations using gaussian03? By using the > keword "SCF=Tight",I noticed a sudden energy change when the SCF process is > getting converged. However,there was such problem without tight convergence. > However, the energy with tight convergence is significantly lower than the > energy with normal convergence. So, I am not sure whether the converged > MCSCF orbitals in the active space are still the same set of orbitals as I > specified in the input. Do you have any idea how to check if the active > space has changed during the MCSCF process? I will very appreciated with you > advices and comments. > > Best regard > > Roy > > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink**berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu From owner-chemistry@ccl.net Fri Apr 2 13:55:00 2010 From: "Ol Ga eurisco1 _ pochta.ru" To: CCL Subject: CCL: CASSCF problem Message-Id: <-41580-100402133042-31596-YpTkGrkpK+OLp4Fhu0z+dw[]server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 2 Apr 2010 13:30:41 -0400 Sent to CCL by: "Ol Ga" [eurisco1]*[pochta.ru] Dear Roy, I suggest you to look closer on convergence process - how much changes the energy during MCSCF procedure. If you observe significant large oscillation of energy, your choice of active space does not correspond with chemical problem of your interest. I think your MCSCF is plagued by intruder states problem. Hence, you obtain different values of energy. MCSCF is very sophisticated method in its applications. In general, Choice of active space is not an obvious task. The usual advice for newbie in MCSCF is "Look on orbitals". Sincerely, Ol Ga From owner-chemistry@ccl.net Fri Apr 2 15:06:00 2010 From: "maxim totrov max#%#molsoft.com" To: CCL Subject: CCL: Announce: Several MD / QC codes available for GPUs Message-Id: <-41581-100402142245-28119-Izd4amwwRwsDcAZNjg84uQ]^[server.ccl.net> X-Original-From: maxim totrov Content-Type: multipart/alternative; boundary=Apple-Mail-41--134915539 Date: Fri, 2 Apr 2010 10:41:00 -0700 Mime-Version: 1.0 (Apple Message framework v935.3) Sent to CCL by: maxim totrov [max ~~ molsoft.com] --Apple-Mail-41--134915539 Content-Type: text/plain; charset=ISO-8859-1; format=flowed; delsp=yes Content-Transfer-Encoding: quoted-printable I have a Zalman and it works quite well in a simple line-interleaved =20 mode (even/odd lines for left/right images). I don't know if it =20 supports full resolution quad-buffered stereo. Best wishes, Max Totrov > Dear Sumit, > > I have attempted to set up 3D visualization with RHEL 5.1 on Dell =20 > 7300 with Zalman 3D monitor (a suggestion from Dell rep). The =20 > monitor came with their own customized glasses. The Dell rep =20 > suggested nvidia quadro FX 4800 and once i had the system i set up =20 > the stereo on the xconfig file. I still can't get the stereo to work =20= > on linux. Is there any thing else that needs to be set up or is the =20= > monitor just not compatible with linux. i read raving reviews about =20= > zalman monitors with Windows. I don't think we can get viewsonic =20 > monitors anymore (may be on ebay). any thoughts? > > warm regards, > sandhya. > > > On Wed, Mar 31, 2010 at 4:59 PM, Igor Filippov Contr igorf],=20 > [helix.nih.gov wrote: > > Sent to CCL by: "Igor Filippov [Contr]" [igorf(~)helix.nih.gov] > I'm interested in 3D stereo as well. > Could you tell us (off-list or on-list) what monitors/glasses > nvidia recommends for 3d stereo? > > Igor > > On Wed, 2010-03-31 at 12:51 -0400, Sumit Gupta sugupta_._nvidia.com > wrote: > > Sent to CCL by: Sumit Gupta [sugupta .. nvidia.com] > > Linux drivers for 3D Vision are already available: > > http://www.nvidia.com/object/linux_display_amd64_195.36.15.html > > > > You will need a GPU board with the stereo connector and we =20 > currently only support the Samsung and Viewsonic panels. > > > > Since this topic is of limited interest to the rest of the CCL =20 > community, > > can you please send me a note to my nvidia email address. > > > > Sumit > > > > -----Original Message----- > > > From: owner-chemistry+sugupta=3D=3Dnvidia.com.:.ccl.net = [mailto:owner-chemistry+sugupta=3D=3Dnvidia.com.:.ccl.net=20 > ] On Behalf Of Vincent Leroux vincent.leroux_+_loria.fr > > Sent: Tuesday, March 30, 2010 15:25 > > To: Sumit Gupta > > Subject: CCL: Announce: Several MD / QC codes available for GPUs > > > > > > Sent to CCL by: Vincent Leroux [vincent.leroux||loria.fr] > > Hi, > > > > I have one question. > > > > When will the 3D vision drivers be available under Linux? > > > > Thanks in advance > > VL > > > > > > > > Le 30/03/10 19:57, Sumit Gupta sugupta^-^nvidia.com a =E9crit : > > > Sent to CCL by: "Sumit Gupta" [sugupta/a\nvidia.com] > > > Dear CCL community, > > > > > > We are happy to announce that several molecular dynamics and =20 > quantum chemistry software are now available on GPUs. These are =20 > listed at: > > > http://www.nvidia.com/object/tesla_bio_workbench.html > > > > > > The software includes AMBER, ABINIT (based on BigDFT), ACEMD, =20 > GROMACS, GROMOS, > > > HOOMD, LAMMPS, NAMD, TeraChem, VMD. For docking, the HEX =20 > protein-protein > > > docking software is available too. > > > > > > Some of these like ABINIT, GROMOS, and HEX are still not linked =20= > from the link > > > above but can be found at: > > > ABINIT http://www.abinit.org/ uses BigDFT = http://inac.cea.fr/L_Sim/BigDFT/ > > > GROMOS http://code.google.com/p/gpugromos/ > > > HEX http://www.loria.fr/~ritchied/hex/ > > > > > > Please feel free to contact me if you have questions. > > > > > > Regards > > > Sumit > > > sumitg AT nvidia =20 > com=20 > = --------------------------------------------------------------------------= --------- > > This email message is for the sole use of the intended =20 > recipient(s) and may contain > > confidential information. Any unauthorized review, use, =20 > disclosure or distribution > > is prohibited. If you are not the intended recipient, please =20 > contact the sender by > > reply email and destroy all copies of the original message. > > =20 > = --------------------------------------------------------------------------= --------- > > > > > > > > -=3Dis is automatically added to each message by the mailing script = =3D> > > > > > > -=3D This is automatically added to each message by the mailing script = =20 > =3D- > To recover the email address of the author of the message, please =20 > change > > > > E-mail to subscribers: CHEMISTRY ~ ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use> Conferences: http://server.ccl.net/chemistry/announcements/=20 > conferences/> > > > > > --=20 > warm regards, > sandhya. --Apple-Mail-41--134915539 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I have a Zalman and it works = quite well in a simple line-interleaved mode (even/odd lines for = left/right images). I don't know if it supports full resolution = quad-buffered stereo.

Best wishes,
Max = Totrov


Dear = Sumit,

I have attempted to set up 3D visualization with RHEL 5.1 = on Dell 7300 with Zalman 3D monitor (a suggestion from Dell rep). The = monitor came with their own customized glasses. The Dell rep suggested = nvidia quadro FX 4800 and once i had the system i set up the stereo on = the xconfig file. I still can't get the stereo to work on linux. Is = there any thing else that needs to be set up or is the monitor just not = compatible with linux. i read raving reviews about zalman monitors with = Windows. I don't think we can get viewsonic monitors anymore (may be on = ebay). any thoughts?

warm regards,
sandhya.


On Wed, Mar 31, 2010 at 4:59 PM, Igor Filippov = Contr igorf],[helix.nih.gov <owner-chemistry ~ ccl.net> wrote:
=

Sent = to CCL by: "Igor Filippov [Contr]" [igorf(~)helix.nih.gov]
= I'm interested in 3D stereo as well.
Could you tell us (off-list or = on-list) what monitors/glasses
nvidia recommends for 3d stereo?
=
Igor

On Wed, 2010-03-31 at 12:51 -0400, Sumit Gupta = sugupta_._nvidia.com
wrote:
> Sent to CCL = by: Sumit Gupta [sugupta .. nvidia.com]
> Linux drivers for = 3D Vision are already available:
> http://www.nvidia.com/object/linux_display_amd64_195.36.= 15.html
>
> You will need a GPU board with the stereo = connector and we currently only support the Samsung and Viewsonic = panels.
>
> Since this topic is of limited interest to the = rest of the CCL community,
> can you please send me a note to my = nvidia email address.
>
> Sumit
>
=
> -----Original Message-----
> > From: = owner-chemistry+sugupta=3D=3Dnvidia.com.:.ccl.net [mailto:owner-chemistry+sugupta=3D=3Dnvidia.com.:.ccl.net] On Behalf Of = Vincent Leroux vincent.leroux_+_loria.fr
> Sent: Tuesday, March 30, 2010 = 15:25
> To: Sumit Gupta
> Subject: CCL: = Announce: Several MD / QC codes available for GPUs
>
>
=
> Sent to CCL by: Vincent Leroux = [vincent.leroux||loria.fr]
> Hi,
>
> I have = one question.
>
> When will the 3D vision drivers be = available under Linux?
>
> Thanks in advance
> = VL
>
>
>
> Le 30/03/10 19:57, Sumit Gupta = sugupta^-^nvidia.com = a =E9crit :
> > Sent to CCL by: "Sumit  Gupta" = [sugupta/a\nvidia.com]
> > Dear CCL community,
= > >
> > We are happy to announce that several molecular = dynamics and quantum chemistry software are now available on GPUs. =   These are listed at:
> > http://www.nvidia.com/object/tesla_bio_workbench.html
> >
> > The software includes AMBER, ABINIT (based = on BigDFT), ACEMD, GROMACS, GROMOS,
> > HOOMD, LAMMPS, NAMD, = TeraChem, VMD.   For docking, the HEX protein-protein
> > = docking software is available too.
> >
> > Some of = these like ABINIT, GROMOS, and HEX are still not linked from the = link
> > above but can be found at:
> > ABINIT http://www.abinit.org/  uses BigDFT http://inac.cea.fr/L_Sim/BigDFT/
> > = GROMOS http://code.google.com/p/gpugromos/
> > = HEX http://www.loria.fr/~ritchied/hex/
> = >
> > Please feel free to contact me if you have = questions.
> >
> > Regards
> > Sumit
= > > sumitg AT nvidia = com-----------------------------------------------------------------------= ------------
> This email message is for the = sole use of the intended recipient(s) and may contain
> = confidential information.  Any unauthorized review, use, disclosure = or distribution
> is prohibited.  If you are not the = intended recipient, please contact the sender by
> reply email = and destroy all copies of the original message.
> = --------------------------------------------------------------------------= ---------
>
>
>
> -=3Dis is = automatically added to each message by the mailing script =3D>
= >



-=3D This is automatically added to each = message by the mailing script =3D-
To recover = the email address of the author of the message, please = change



E-mail to subscribers: CHEMISTRY ~ ccl.net or use:
  =    http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=
E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=
Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml
=
Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conference= s/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/<= br>




-- =
warm regards,
sandhya.

= --Apple-Mail-41--134915539-- From owner-chemistry@ccl.net Fri Apr 2 15:41:00 2010 From: "Roy Green powergreen-.-gmail.com" To: CCL Subject: CCL: CASSCF problem Message-Id: <-41582-100402150004-18698-ZCu3eBnH8A98O2NDtLFodA^server.ccl.net> X-Original-From: Roy Green Content-Type: multipart/alternative; boundary=001636284bfcac238504834595c7 Date: Fri, 2 Apr 2010 14:59:53 -0400 MIME-Version: 1.0 Sent to CCL by: Roy Green [powergreen%gmail.com] --001636284bfcac238504834595c7 Content-Type: text/plain; charset=ISO-8859-1 Hi, OI and Jamin, Many thanks for your reply. I also guess it is the intruder state problem and MCSCF converged to another state. By inspecting the natural orbitals, I found the converged active orbitals are different from the space I defined in the input. Do you have any suggestion to avoid the intruder states? Thanks again Roy On Fri, Apr 2, 2010 at 1:30 PM, Ol Ga eurisco1 _ pochta.ru < owner-chemistry/./ccl.net> wrote: > > Sent to CCL by: "Ol Ga" [eurisco1]*[pochta.ru] > Dear Roy, > > I suggest you to look closer on convergence process - how much changes the > energy during MCSCF procedure. If you observe significant large oscillation > of energy, your choice of active space does not correspond with chemical > problem of your interest. I think your MCSCF is plagued by intruder states > problem. Hence, you obtain different values of energy. > > MCSCF is very sophisticated method in its applications. In general, Choice > of active space is not an obvious task. The usual advice for newbie in MCSCF > is "Look on orbitals". > > Sincerely, > > Ol Ga> > > --001636284bfcac238504834595c7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, OI and Jamin,
Many thanks for your reply. I also guess it is the int= ruder state problem and MCSCF converged to another state. By inspecting the= natural orbitals, I found the converged active orbitals are different from= the space I defined in the input. Do you have any suggestion to avoid the = intruder states?
Thanks again

Roy



On Fri, A= pr 2, 2010 at 1:30 PM, Ol Ga eurisco1 _ pochta= .ru <ow= ner-chemistry/./ccl.net> wrote:

Sent to CCL by: "Ol =A0Ga" [eurisco1]*[pochta.ru]
Dear Roy,

I suggest you to look closer on convergence process - how much changes the = energy during MCSCF procedure. If you observe significant large oscillation= of energy, your choice of active space does not correspond with chemical p= roblem of your interest. I think your MCSCF is plagued by intruder states p= roblem. Hence, you obtain different values of energy.

MCSCF is very sophisticated method in its applications. In general, Choice = of active space is not an obvious task. The usual advice for newbie in MCSC= F is "Look on orbitals".

Sincerely,

Ol Ga



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY/./ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST/./ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--001636284bfcac238504834595c7-- From owner-chemistry@ccl.net Fri Apr 2 16:16:00 2010 From: "Orr Ravitz ravitz#simbiosys.com" To: CCL Subject: CCL: Announce: Several MD / QC codes available for GPUs Message-Id: <-41583-100402151939-13602-pxs5hUKtYdTk6KoZ1H85lQ|a|server.ccl.net> X-Original-From: Orr Ravitz Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Date: Fri, 2 Apr 2010 15:18:56 -0400 MIME-Version: 1.0 Sent to CCL by: Orr Ravitz [ravitz#,#simbiosys.com] Andras, Thank you for pointing out eHiTS in the course of the discussion. eHiTS was= =20 actually ported to the Cell processor and not to GPUs. In general, the=20 porting process was part of a code optimization effort that did not focus=20 solely on the Cell/B.E., but rather on multithreading as a whole.=20 Consequently, even with conventional multi-core processors, eHiTS docking i= s=20 considered very fast. From discussions with users, it is our impression tha= t=20 for eHiTS as well as for some of the other major docking programs, speed is= =20 not a major concern at the present. Therefore porting our code to OpenCL-ty= pe=20 framework will be revisited only when we see that heterogeneous platforms=20 become more widespread among modellers. Orr Ravitz On Thursday 01 April 2010 05:59:16 andras.borosy_+_givaudan.com wrote: > Dear Colleagues, > > eHits docking software have been available at GPUs for year: > > http://www.simbiosys.ca/whatsnew/news/index.html#20080424 > > Best wishes and Happy Easter! > > Dr. Andr=C3=A1s P=C3=A9ter Borosy > Scientific Modelling Expert > > Fragrance Research > Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=C3=BCbendo= rf - > Switzerland > T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com > > > > > "Sumit Gupta sugupta]~[nvidia.com" > Sent by: owner-chemistry+andras.borosy=3D=3Dgivaudan.com*|*ccl.net > 31.03.2010 21:44 > Please respond to > "CCL Subscribers" > > > To > "Borosy, Andras " > cc > > Subject > CCL: Announce: Several MD / QC codes available for GPUs > > > > > > > > Sent to CCL by: Sumit Gupta [sugupta:nvidia.com] > There is an early partial port of AutoDock: > http://sourceforge.net/projects/gpuautodock/ > > There is one more effort to port AutoDock from HCL Infosystems (they > are looking for customers interested in this port). > > Earlier work on AutoDock has shown a healthy speedup > http://www.siliconinformatics.com/products.html > But this company is no longer marketing AutoDock. > > There are also efforts to port Dock as well (again looking for > potential users). > > A Japanese group (Akiyama et al) out of Tokyo Tech has ported > MegaDock protein-to-protein docking to CUDA. > http://research.microsoft.com/en-us/events/ersymposium2009/accelerated_cl= us >ters_proteomics_2.pdf > > > Sumit > ---- > Sumit Gupta > Sr. Manager - Tesla GPU HPC Group > NVIDIA > > > > -----Original Message----- > > > From: owner-chemistry+sugupta=3D=3Dnvidia.com\a/ccl.net > > [mailto:owner-chemistry+sugupta=3D=3Dnvidia.com\a/ccl.net] On Behalf Of C= arlos > F. Lagos cflagos-,-uc.cl > Sent: Wednesday, March 31, 2010 08:55 > To: Sumit Gupta > Subject: CCL: Announce: Several MD / QC codes available for GPUs > > > Sent to CCL by: "Carlos F. Lagos" [cflagos#,#uc.cl] > Is Autodock also available as free code? > > -----Mensaje original----- > De: owner-chemistry+carlos=3D=3Dcbuc.cl_._ccl.net > [mailto:owner-chemistry+carlos=3D=3Dcbuc.cl_._ccl.net] En nombre de Vince= nt > Leroux > vincent.leroux_+_loria.fr > Enviado el: Martes, 30 de Marzo de 2010 19:25 > Para: Lagos, Carlos F > Asunto: CCL: Announce: Several MD / QC codes available for GPUs > > > Sent to CCL by: Vincent Leroux [vincent.leroux||loria.fr] > Hi, > > I have one question. > > When will the 3D vision drivers be available under Linux? > > Thanks in advance > VL > > Le 30/03/10 19:57, Sumit Gupta sugupta^-^nvidia.com a =C3=A9crit : > > Sent to CCL by: "Sumit Gupta" [sugupta/a\nvidia.com] > > Dear CCL community, > > > > We are happy to announce that several molecular dynamics and quantum > > chemistry software are now available on GPUs. These are listed at: > > http://www.nvidia.com/object/tesla_bio_workbench.html > > > > The software includes AMBER, ABINIT (based on BigDFT), ACEMD, GROMACS, > > GROMOS, > > > HOOMD, LAMMPS, NAMD, TeraChem, VMD. For docking, the HEX > > protein-protein > > > docking software is available too. > > > > Some of these like ABINIT, GROMOS, and HEX are still not linked from the > > link > > > above but can be found at: > > ABINIT http://www.abinit.org/ uses BigDFT > > http://inac.cea.fr/L_Sim/BigDFT/ > > > GROMOS http://code.google.com/p/gpugromos/ > > HEX http://www.loria.fr/~ritchied/hex/ > > > > Please feel free to contact me if you have questions. > > > > Regards > > Sumit > > sumitg AT nvidia com > > -=3D This is automatically added to each message by the mailing script > =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageJob: > http://www.ccl.net/jobs__________ Informaci=C3=B3n de ESET NOD32 Antiviru= s, > versi=C3=B3n de la base de firmas > de virus 4987 (20100331) __________ > > ESET NOD32 Antivirus ha comprobado este mensaje. > > http://www.eset.com > > > > > __________ Informaci=C3=B3n de ESET NOD32 Antivirus, versi=C3=B3n de la b= ase de > firmas > de virus 4987 (20100331) __________ > > ESET NOD32 Antivirus ha comprobado este mensaje. > > http://www.eset.com > > > > > -=3Dis is automatically added to each message by the mailing script =3D> -------------------------------------------------------------------------= =2D- >-------- This email message is for the sole use of the intended recipient(= s) > and may contain > confidential information. Any unauthorized review, use, disclosure or > distribution > is prohibited. If you are not the intended recipient, please contact the > sender by > reply email and destroy all copies of the original message. > -------------------------------------------------------------------------= =2D- >-------- > > > > -=3D This is automatically added to each message by the mailing script > =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/cgi= =2Dbin >/ccl/send_ccl_messageJob: > http://www.ccl.net/jobs--=3D_alternative > 0036DD2AC12576F8_Content-Type: text/html; charset=3D"ISO-8859-1" > Content-Transfer-Encoding: quoted-printable > > >
Dear Colleagues, >
>
eHits docking software have been > available at GPUs for year: >
>
face=3D"sans-serif">http://www.simbiosys.ca/whatsnew/news/index.html#2008= 0424 >
>
Best wishes and Happy Easter! >
>
Dr. Andr=C3=A1s P=C3=A9ter Borosy<= br> > Scientific Modelling Expert
>
> Fragrance Research
> Givaudan Schweiz AG  -  Ueberlandstrasse 138  - >  CH-8600  -  D=C3=BCbendorf  -  Switzerland
> T:+41-44-824 2164  -  F:+41-44-8242926    - >  http://www.givaudan.com
>
>
>
> > >
"Sumit Gupta > sugupta]~[nvidia.com" <owner-chemistry*|*ccl.net> >
Sent by: > owner-chemistry+andras.borosy=3D=3Dgivaudan.com*|*ccl.net

size=3D1 face=3D"sans-serif">31.03.2010 21:44 > > >
>
Please respond to<= br> > "CCL Subscribers" > <chemistry*|*ccl.net>

>

> > > > >
>
To
> 		"Borosy, Andras " > <andras.borosy*|*givaudan.com> >
>
cc
> 		>
>
Subject
> 		CCL: Announce: Several MD / QC cod= es > available for GPUs
>
> > >
>
>
>
>
>

> Sent to CCL by: Sumit Gupta [sugupta:nvidia.com]
> There is an early partial port of AutoDock:
> http://sourceforge.net/projects/gpuautodock/
>
> There is one more effort to port AutoDock from HCL Infosystems (they
> are looking for customers interested in this port).
>
> Earlier work on AutoDock has shown a healthy speedup
> http://www.siliconinformatics.com/products.html
> But this company is no longer marketing AutoDock.
>
> There are also efforts to port Dock as well (again looking for
> potential users).
>
> A Japanese group (Akiyama et al) out of Tokyo Tech has ported
> MegaDock protein-to-protein docking to CUDA.
> http://research.microsoft.com/en-us/events/ersymposium2009/accelerated_cl= us >ters_proteomics_2.pdf

> Sumit
> ----
> Sumit Gupta
> Sr. Manager - Tesla GPU HPC Group
> NVIDIA
>
>
>
> -----Original Message-----
> > From: owner-chemistry+sugupta=3D=3Dnvidia.com\a/ccl.net > [mailto:owner-chemistry+sugupta=3D=3Dnvidia.com\a/ccl.net] On Behalf Of C= arlos > F. Lagos cflagos-,-uc.cl
> Sent: Wednesday, March 31, 2010 08:55
> To: Sumit Gupta
> Subject: CCL: Announce: Several MD / QC codes available for GPUs
>
>
> Sent to CCL by: "Carlos F. Lagos" [cflagos#,#uc.cl]
> Is Autodock also available as free code?
>
> -----Mensaje original-----
> De: owner-chemistry+carlos=3D=3Dcbuc.cl_._ccl.net
> [mailto:owner-chemistry+carlos=3D=3Dcbuc.cl_._ccl.net] En nombre de Vince= nt > Leroux
> vincent.leroux_+_loria.fr
> Enviado el: Martes, 30 de Marzo de 2010 19:25
> Para: Lagos, Carlos F
> Asunto: CCL: Announce: Several MD / QC codes available for GPUs
>
>
> Sent to CCL by: Vincent Leroux [vincent.leroux||loria.fr]
> Hi,
>
> I have one question.
>
> When will the 3D vision drivers be available under Linux?
>
> Thanks in advance
> VL
>
>
>
> Le 30/03/10 19:57, Sumit Gupta sugupta^-^nvidia.com a =C3=A9crit :
> > Sent to CCL by: "Sumit  Gupta" > [sugupta/a\nvidia.com]
> Dear CCL community,
> >
> > We are happy to announce that several molecular dynamics and > quantum
chemistry software are now available on GPUs.   These are > listed at:
> > http://www.nvidia.com/object/tesla_bio_workbench.html
> >
> > The software includes AMBER, ABINIT (based on BigDFT), ACEMD, > GROMACS,
GROMOS,
> > HOOMD, LAMMPS, NAMD, TeraChem, VMD.   For docking, the HEX > protein-protein

> > docking software is available too.
> >
> > Some of these like ABINIT, GROMOS, and HEX are still not linked from > the
> link
> > above but can be found at:
> > ABINIT http://www.abinit.org/  uses BigDFT
> http://inac.cea.fr/L_Sim/BigDFT/
> > GROMOS http://code.google.com/p/gpugromos/
> > HEX http://www.loria.fr/~ritchied/hex/
> >
> > Please feel free to contact me if you have questions.
> >
> > Regards
> > Sumit
> > sumitg AT nvidia com
> >
> >
> >
>
>
>
> -=3D This is automatically added to each message by the mailing script > =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageJob: > http://www.ccl.net/jobs__________ Informaci=C3=B3n de ESET NOD32 Antiviru= s, > versi=C3=B3n de la base de firmas
> de virus 4987 (20100331) __________
>
> ESET NOD32 Antivirus ha comprobado este mensaje.
>
> http://www.eset.com
>
>
>
>
> __________ Informaci=C3=B3n de ESET NOD32 Antivirus, versi=C3=B3n de la b= ase de > firmas
de virus 4987 (20100331) __________
>
> ESET NOD32 Antivirus ha comprobado este mensaje.
>
> http://www.eset.com
>
>
>
>
> -=3Dis is automatically added to each message by the mailing script =3D >  -----------------------
This email message is for the sole use of the > intended recipient(s) and may contain
> confidential information.  Any unauthorized review, use, disclosure > or distribution
> is prohibited.  If you are not the intended recipient, please contact > the sender by
> reply email and destroy all copies of the original message.
> -------------------------------------------------------------------------= =2D- >--------

>
>
> -=3D This is automatically added to each message by the mailing script > =3D- >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
> >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
> >      http://www.ccl.net/chemistry/sub_unsub.shtml
> > > > >      http://www.ccl.net/spammers.txt
> >
>
> >
=2D-=20 Orr Ravitz, Ph.D. SimBioSys Inc. http://www.simbiosys.com/ Tel: 1-416-741-4263 From owner-chemistry@ccl.net Fri Apr 2 18:01:00 2010 From: "Ol Ga eurisco1::pochta.ru" To: CCL Subject: CCL: CASSCF problem Message-Id: <-41584-100402171618-20928-4FMTU538Fn6zfcXyHph0OA(0)server.ccl.net> X-Original-From: "Ol Ga" Date: Fri, 2 Apr 2010 17:16:16 -0400 Sent to CCL by: "Ol Ga" [eurisco1^^pochta.ru] Dear Roy, Only one opportunity exists to avoid intruder states in MCSCF calculations - active space must correspond to chemical problem. For MRMP2 and CASPT2 several approaches exist to avoid some types of intruder states. But not all. You should be very cautious with inspection of natural and canonical orbitals - they are different. You should think twice if you choose natural orbitals for CASSCF. Visual inspection of orbitals (before and after MCSCF) is the most important and most powerful tool to assign active space. And many trials. Sorry, only experience can help. Sincerely, Ol Ga From owner-chemistry@ccl.net Fri Apr 2 23:08:00 2010 From: "Sumit Gupta sugupta_._nvidia.com" To: CCL Subject: CCL: 3D Vision Update Message-Id: <-41585-100402191240-19595-lLDD5p21b5vedFt3UouwzA .. server.ccl.net> X-Original-From: Sumit Gupta Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_A0A1E7539300DF49AA383E614C7827BC0492FD4431HQMAIL01nvidi_" Date: Fri, 2 Apr 2010 16:12:29 -0700 MIME-Version: 1.0 Sent to CCL by: Sumit Gupta [sugupta|*|nvidia.com] --_000_A0A1E7539300DF49AA383E614C7827BC0492FD4431HQMAIL01nvidi_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I got a lot of questions about 3D Vision and so I asked Andrew Page, the = Product Manager for 3D Vision at NVIDIA to respond - please send him your questions directly apage AT nvidia.com= --- I'm the product manager for professional stereo solutions here at NVIDIA.= =20Sumit asked me to give an overview of our professional stereo options.= =20NVIDIA Quadro boards and applications like PyMol and VMD, give you a w= ide range of stereo display options on Windows and Linux. First, 3D Vision is now supported on Linux for certain Quadro boards (rec= ent ones with the stereo connector). Our website is being updated to have= =20a "3D Vision for Quadro - Linux" page which will cover all the details= . I'll let you know the URL once it's posted. For those that want a head = start, the feature is in the 195.36.15 driver, take a look at the README = for configuration specifics. (For those on Windows, the 3D Vision require= ments are here: http://www.nvidia.com/object/quadro_pro_graphics_boards.h= tml) 3D Visions isn't your only option though. The Linux and Windows drivers b= oth support most all the stereo displays and projectors that are on the m= arket today. In the driver control panel, or xconfig, tell the driver wha= t sort of stereo signal your display expects, configure the application t= o "page flip", "active" or "CrystalEyes" mode and off you go. We're still working through professional support for the newly available = consumer TVs. The current set of panels are really designed for blue ray = or broadcast TV stereo which has a different set of requirements from pro= fessional applications. You'll certainly be able to play blu-ray 3D and v= ideo on the these panels later this year, but running applications like V= MD isn't quite ready yet. -Andrew Page =20NVIDIA Quadro apage AT nvidia.com -------------------------------------------------------------------------= ---------- This email message is for the sole use of the intended recipient(s) and m= ay contain confidential information. Any unauthorized review, use, disclosure or di= stribution is prohibited. If you are not the intended recipient, please contact the= =20sender by reply email and destroy all copies of the original message. -------------------------------------------------------------------------= ---------- --_000_A0A1E7539300DF49AA383E614C7827BC0492FD4431HQMAIL01nvidi_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
I got a lot of questions about 3D Vision and= =20so I asked Andrew Page, the Product Manager for 3D Vision at NVIDIA
to respond – please send him your ques= tions directly  apage AT nvidia.com     &nb= sp;        
---
&= nbsp;
I’m the product manager for profession= al stereo solutions here at NVIDIA. Sumit asked me to give an overview of= =20our professional stereo options. NVIDIA Quadro boards and applications= =20like PyMol and VMD, give you a wide range of stereo display options on Windows and Linux.
 
First, 3D Vision is now supported on Linux f= or certain Quadro boards (recent ones with the stereo connector). Our web= site is being updated to have a “3D Vision for Quadro – Linux= ” page which will cover all the details. I’ll let you know the URL once it’s posted. For those that want a head start, th= e feature is in the 195.36.15 driver, take a look at the README for confi= guration specifics. (For those on Windows, the 3D Vision requirements are= =20here: http://www.nvidia.com/object/quadro_p= ro_graphics_boards.html)
 
3D Visions isn’t your only option thou= gh. The Linux and Windows drivers both support most all the stereo displa= ys and projectors that are on the market today. In the driver control pan= el, or xconfig, tell the driver what sort of stereo signal your display expects, configure the application to “page fli= p”, “active” or “CrystalEyes” mode and off = you go.
 
We’re still working through profession= al support for the newly available consumer TVs. The current set of panel= s are really designed for blue ray or broadcast TV stereo which has a dif= ferent set of requirements from professional applications. You’ll certainly be able to play blu-ray 3D and video on the these = panels later this year, but running applications like VMD isn’t qui= te ready yet.
 
 
-Andrew Page
 NVIDIA Quadro
apage AT nvidia.com
 
=
 
=
This email message is for the sole use of the intended recipient(s) = and may=20 contain confidential information.  Any unauthorized review, use, dis= closure=20 or distribution is prohibited.  If you are not the intended recipien= t,=20 please contact the sender by reply email and destroy all copies of the or= iginal=20 message.

--_000_A0A1E7539300DF49AA383E614C7827BC0492FD4431HQMAIL01nvidi_--